Adding new engine
The litesoph code base is structured in a modular format, see Code Architecture, so that it is simple and staright-forward to add a new engine or task.
To integrate an engine into litesoph, a class interface must be
implemented, which inherits the base class EngineManager.
This interface will handle all the queries regarding the engine coming
from the workflow manager.
The step by step procedure to add a new engine to the litesoph code base is described below.
1. Add engine to the litesoph.engines.engine_classname dictionary. The key
should be the name of the engine and the value should be the class name used to define
the engine manager. For Example, if the engine name is: newengine.
{'newengine': 'NewEngine'}
Where NewEngine will be the class name used to define the engine manager
2. Create a new directory in litesoph.engines name it as newengine and add a new python file
in this directory and name it as newengine_manager.py.
3. In the new file newengine_manager.py create a new subclass of EngineManager
and name it as NewEngineManager
4. In the class NewEngineManager implement all the abstract methods of
the super class EngineManager
See also
The code for our NWChem interface: \(litesoph.engines.newchem.nwchem_manager.py\)
Description of base-classes
The Engine base-classes
- litesoph.engines.engine_classname
alias of {‘gpaw’: ‘GPAW’, ‘nwchem’: ‘NWChem’, ‘octopus’: ‘OCTOPUS’}
- class litesoph.common.engine_manager.EngineManager[source]
Base class for all litesoph engines.
- Parameters:
Name – name of the engine.
implemented_tasks (List[str]) – list of task identifiers of the tasks that are implemented.
implemented_workflows (List[str]) – list of workflow identifiers of the workflows that are implemented.
- abstract get_task(config, workflow_type, task_info, dependent_task)[source]
This class checks if a task is implemented and if it is implemented it returns the task object else raises a TaskNotImplementedError.